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La4Pm3Ho4

Alexandria ALEX

Alex-ID: agm005697780 · Space group: Immm (#71)

Basic Information

Formula
La4Pm3Ho4
Alex-ID
agm005697780
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
387.23
ų
Cell a
3.6150
Å
Cell b
12.3386
Å
Cell c
12.3386
Å
α angle
45.45
°
β angle
81.58
°
γ angle
81.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm3Ho4
La
4.00 · 36.4%
Pm
3.00 · 27.3%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
0.1234
eV/atom
Corrected total energy
-50.9188
eV
Raw total energy
-50.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Pm2Ho7 LaPm LaHo2

Computed at

2023-06-29 22:13:28.681894

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697780).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005697780
data_agm005697780
_cell_length_a     3.61504
_cell_length_b     12.33855
_cell_length_c     12.33855
_cell_angle_alpha  45.45123
_cell_angle_beta   81.57623
_cell_angle_gamma  81.57623
_cell_volume       387.23246
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.64636 0.18435 0.52294 1.00000
  La2 La 0.35364 0.47706 0.81565 1.00000
  La3 La 0.35364 0.81565 0.47706 1.00000
  La4 La 0.64636 0.52294 0.18435 1.00000
  Pm1 Pm 0.89432 0.10568 0.10568 1.00000
  Pm2 Pm 0.10568 0.89432 0.89432 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.73612 0.76388 0.76388 1.00000
  Ho2 Ho 0.26388 0.23612 0.23612 1.00000
  Ho3 Ho 0.50000 0.81718 0.18282 1.00000
  Ho4 Ho 0.50000 0.18282 0.81718 1.00000
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